BDBM10849 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione::1,3,7-trimethyl-3,7-dihydropurine-2,6-dione::CHEMBL113::Caffeine (1,3,7-trimethylxanthine)::caffeine

SMILES Cn1cnc2n(C)c(=O)n(C)c(=O)c12

InChI Key InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N

Data  156 KI  44 IC50  3 Kd  2 EC50

PDB links: 54 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 10849   

TargetAdenosine receptor A2a(Rattus norvegicus (rat))
University Of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  3.25E+4nMAssay Description:Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatum membraneMore data for this Ligand-Target Pair
TargetAdenosine receptor A2b(Homo sapiens (Human))
University Of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  3.38E+4nMAssay Description:Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A1(Rattus norvegicus (rat))
University Of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi:  4.10E+4nMAssay Description:Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membraneMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetAdenosine receptor A3(Homo sapiens (Human))
University Of Bonn

Curated by ChEMBL
LigandPNGBDBM10849(1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-d...)
Affinity DataKi: >1.00E+5nMAssay Description:Binding affinity to human adenosine A3 receptorMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed